N-(2-bromo-3-chlorophenyl)adamantan-2-amine

C16H19BrClN — CID 103478340

IUPACN-(2-bromo-3-chlorophenyl)adamantan-2-amine
SMILESClc1cccc(NC2C3CC4CC(C3)CC2C4)c1Br
InChIInChI=1S/C16H19BrClN/c17-15-13(18)2-1-3-14(15)19-16-11-5-9-4-10(7-11)8-12(16)6-9/h1-3,9-12,16,19H,4-8H2
InChIKeyBDENJSLKMSGSFW-UHFFFAOYSA-N
MW340.69 g/mol
LogP5.34
Rot. Bonds2

About N-(2-bromo-3-chlorophenyl)adamantan-2-amine

N-(2-bromo-3-chlorophenyl)adamantan-2-amine (PubChem CID 103478340) has the molecular formula C16H19BrClN and a molecular weight of 340.69 g/mol. Its IUPAC name is N-(2-bromo-3-chlorophenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(2-bromo-3-chlorophenyl)adamantan-2-amine
PubChem CID103478340
Molecular FormulaC16H19BrClN
Molecular Weight340.69 g/mol
Exact Mass339.04
IUPAC NameN-(2-bromo-3-chlorophenyl)adamantan-2-amine
SMILESClc1cccc(NC2C3CC4CC(C3)CC2C4)c1Br
InChIInChI=1S/C16H19BrClN/c17-15-13(18)2-1-3-14(15)19-16-11-5-9-4-10(7-11)8-12(16)6-9/h1-3,9-12,16,19H,4-8H2
InChIKeyBDENJSLKMSGSFW-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-chlorophenyl)adamantan-2-amine?
The IUPAC name of N-(2-bromo-3-chlorophenyl)adamantan-2-amine (CID 103478340) is N-(2-bromo-3-chlorophenyl)adamantan-2-amine.
What is the SMILES notation for N-(2-bromo-3-chlorophenyl)adamantan-2-amine?
The canonical SMILES for N-(2-bromo-3-chlorophenyl)adamantan-2-amine is Clc1cccc(NC2C3CC4CC(C3)CC2C4)c1Br.
What is the InChIKey of N-(2-bromo-3-chlorophenyl)adamantan-2-amine?
The InChIKey is BDENJSLKMSGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN/c17-15-13(18)2-1-3-14(15)19-16-11-5-9-4-10(7-11)8-12(16)6-9/h1-3,9-12,16,19H,4-8H2.
What are the key properties of N-(2-bromo-3-chlorophenyl)adamantan-2-amine?
N-(2-bromo-3-chlorophenyl)adamantan-2-amine has a molecular weight of 340.69 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-chlorophenyl)adamantan-2-amine is sourced from PubChem (CID 103478340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).